3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid

C18H20BrN3O4 — CID 174525193

IUPAC3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Cn2cnc(OCc3ccccc3)c(Br)c2=O)C1
InChIInChI=1S/C18H20BrN3O4/c19-15-16(26-11-13-5-2-1-3-6-13)20-12-22(17(15)23)10-14-7-4-8-21(9-14)18(24)25/h1-3,5-6,12,14H,4,7-11H2,(H,24,25)
InChIKeyKDSZSVHIUUKDFN-UHFFFAOYSA-N
MW422.28 g/mol
LogP2.97
Rot. Bonds5

About 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid

3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid (PubChem CID 174525193) has the molecular formula C18H20BrN3O4 and a molecular weight of 422.28 g/mol. Its IUPAC name is 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid
PubChem CID174525193
Molecular FormulaC18H20BrN3O4
Molecular Weight422.28 g/mol
Exact Mass421.06
IUPAC Name3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCCC(Cn2cnc(OCc3ccccc3)c(Br)c2=O)C1
InChIInChI=1S/C18H20BrN3O4/c19-15-16(26-11-13-5-2-1-3-6-13)20-12-22(17(15)23)10-14-7-4-8-21(9-14)18(24)25/h1-3,5-6,12,14H,4,7-11H2,(H,24,25)
InChIKeyKDSZSVHIUUKDFN-UHFFFAOYSA-N
XLogP2.97
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090320
tert-butyl 3-[(6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylate
CID 21090321
5-bromo-3-[(4-bromophenyl)methyl]-6-phenylmethoxypyrimidin-4-one
CID 21090138
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
(3S)-3-[(2-bromo-3-pyridinyl)oxymethyl]piperidine-1-carboxylic acid
CID 143633716
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
4-(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)benzamide
CID 21089386
3,7-dibenzyl-1-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 112818073
3-(pyrazol-1-ylmethyl)piperidine-1-carboxylic acid
CID 135149499
4-phenylmethoxyazepane-1-carboxylic acid
CID 77320736

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid?
The IUPAC name of 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid (CID 174525193) is 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid is O=C(O)N1CCCC(Cn2cnc(OCc3ccccc3)c(Br)c2=O)C1.
What is the InChIKey of 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid?
The InChIKey is KDSZSVHIUUKDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O4/c19-15-16(26-11-13-5-2-1-3-6-13)20-12-22(17(15)23)10-14-7-4-8-21(9-14)18(24)25/h1-3,5-6,12,14H,4,7-11H2,(H,24,25).
What are the key properties of 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid?
3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid has a molecular weight of 422.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 174525193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).